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Summary Geometry Related PDB entries

GVP

Summary

Name:	4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
Formula:	C20 H20 Cl N3
Formal charge:	0
Formula weight:	337.846 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine
OpenEye OEToolkits	1.5.0	4-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)phenyl]piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4
SMILES_CANONICAL	CACTVS	3.341	Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4
SMILES	CACTVS	3.341	Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl
InChI	InChI	1.03	InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
InChIKey	InChI	1.03	LZMOSYUFVYJEPY-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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